SLABCC: Total energy correction code for charged periodic slab models

The surface of solids or their interface with the gas phase is often modeled by a slab, periodic in two dimensions and repeated artificially in the third. When studying charged systems, a compensating background charge is required to avoid the divergence of the Coulomb energy. However, the interactions between the periodic images of the localized charge and between the localized charge and its neutralizing background can cause significant errors in the total energy. We have implemented the correction scheme proposed by Komsa and Pasquarello (2013), which estimates the error in the total energy by modeling the distribution of the localized extra charge with Gaussian functions at different sites, and comparing its energy in the periodic and in the isolated case. The program is user-friendly and robust, it is automated for simple cases while keeping the flexibility for the advanced users to handle non-trivial ones. Program Summary Program title: SLABCC Program Files doi: http://dx.doi.org/10.17632/42zd5p8gxc.1 Licensing provisions: BSD 2-Clause Programming language: C++ Nature of problem: The error in the total energy of charged slab models under 3D periodic boundary condition Solution method: Reading the total charge density and total local potential including the ionic, and Hartree potential for the neutral and charged system and approximating the extra charge with several Gaussians embedded in a dielectric medium. Calculating the difference in the energy of the model between the isolated and periodic cases, and using it as correction of the total energy in the original system. Current version works with the Vienna Ab initio Simulation Package (VASP) file format. (C) 2019 Elsevier B.V. All rights reserved.